N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide

C32H42N4O3 — CID 135170426

IUPACN-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide
SMILESC=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)(C)C)c2ccc(C=O)cc12
InChIInChI=1S/C32H42N4O3/c1-22(2)30(38)35-16-8-14-34-20-29-25-11-7-6-10-24(25)28(26-13-12-23(21-37)18-27(26)29)19-33-15-9-17-36-31(39)32(3,4)5/h6-7,10-13,18,21,33-34H,1,8-9,14-17,19-20H2,2-5H3,(H,35,38)(H,36,39)
InChIKeyHDDNWPJLQZFLBE-UHFFFAOYSA-N
MW530.71 g/mol
LogP4.62
Rot. Bonds14

About N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide

N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide (PubChem CID 135170426) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide
PubChem CID135170426
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC NameN-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide
SMILESC=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)(C)C)c2ccc(C=O)cc12
InChIInChI=1S/C32H42N4O3/c1-22(2)30(38)35-16-8-14-34-20-29-25-11-7-6-10-24(25)28(26-13-12-23(21-37)18-27(26)29)19-33-15-9-17-36-31(39)32(3,4)5/h6-7,10-13,18,21,33-34H,1,8-9,14-17,19-20H2,2-5H3,(H,35,38)(H,36,39)
InChIKeyHDDNWPJLQZFLBE-UHFFFAOYSA-N
XLogP4.62
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid
CID 25052261
3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
CID 177099457
N-dodecyl-2-methylprop-2-enamide;styrene
CID 174861897
N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide
CID 153384964
2,2-dimethyl-N-[4-[(4-methylphenyl)methylamino]-4-oxobutyl]propanamide
CID 34080191
N-[3-(2,5-dimethylanilino)propyl]-2-methylprop-2-enamide
CID 68565424
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid
CID 163674558
2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide
CID 157094330
tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
CID 22026217
tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11489722
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide (CID 135170426) is N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide is C=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)(C)C)c2ccc(C=O)cc12.
What is the InChIKey of N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide?
The InChIKey is HDDNWPJLQZFLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-22(2)30(38)35-16-8-14-34-20-29-25-11-7-6-10-24(25)28(26-13-12-23(21-37)18-27(26)29)19-33-15-9-17-36-31(39)32(3,4)5/h6-7,10-13,18,21,33-34H,1,8-9,14-17,19-20H2,2-5H3,(H,35,38)(H,36,39).
What are the key properties of N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide?
N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide has a molecular weight of 530.71 g/mol, XLogP of 4.62, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-formyl-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 135170426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).