2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine

C34H41N5 — CID 171821596

IUPAC2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine
SMILESC=C(NCC#N)C(=C)NCc1ccc(CC)cc1C(=C)NC1(c2cccc3ccccc23)CC1.CN1CCC1
InChIInChI=1S/C30H32N4.C4H9N/c1-5-24-13-14-26(20-33-22(3)21(2)32-18-17-31)28(19-24)23(4)34-30(15-16-30)29-12-8-10-25-9-6-7-11-27(25)29;1-5-3-2-4-5/h6-14,19,32-34H,2-5,15-16,18,20H2,1H3;2-4H2,1H3
InChIKeyVWTMJQZVMRUFRS-UHFFFAOYSA-N
MW519.74 g/mol
LogP6.20
Rot. Bonds11

About 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine

2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine (PubChem CID 171821596) has the molecular formula C34H41N5 and a molecular weight of 519.74 g/mol. Its IUPAC name is 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine.

Molecular Properties

Compound Name2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine
PubChem CID171821596
Molecular FormulaC34H41N5
Molecular Weight519.74 g/mol
Exact Mass519.34
IUPAC Name2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine
SMILESC=C(NCC#N)C(=C)NCc1ccc(CC)cc1C(=C)NC1(c2cccc3ccccc23)CC1.CN1CCC1
InChIInChI=1S/C30H32N4.C4H9N/c1-5-24-13-14-26(20-33-22(3)21(2)32-18-17-31)28(19-24)23(4)34-30(15-16-30)29-12-8-10-25-9-6-7-11-27(25)29;1-5-3-2-4-5/h6-14,19,32-34H,2-5,15-16,18,20H2,1H3;2-4H2,1H3
InChIKeyVWTMJQZVMRUFRS-UHFFFAOYSA-N
XLogP6.20
TPSA63.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.74
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 171822118
CID 171822118
CID 171821420
CID 171821420
N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
CID 171822123
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
CID 171822396
iodomethane;1-methyl-4-(1-naphthalen-1-ylcyclohexyl)piperazine
CID 21153432
N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile
CID 171822362
N-(1-naphthalen-1-ylcyclopropyl)formamide
CID 174193141
2,2-dimethyl-1-naphthalen-1-ylcyclopentan-1-ol
CID 79863482
N-methoxy-N-methyl-4-[[3-[[2-[2-(1-naphthalen-1-ylcyclopropyl)propanoyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-ynamide
CID 171821526
CID 171822536
CID 171822536
2-methyl-5-(4-methylsulfonylpiperazin-1-yl)-N-(1-naphthalen-1-ylcyclopropyl)benzamide
CID 174194885

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine?
The IUPAC name of 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine (CID 171821596) is 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine.
What is the SMILES notation for 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine?
The canonical SMILES for 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine is C=C(NCC#N)C(=C)NCc1ccc(CC)cc1C(=C)NC1(c2cccc3ccccc23)CC1.CN1CCC1.
What is the InChIKey of 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine?
The InChIKey is VWTMJQZVMRUFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4.C4H9N/c1-5-24-13-14-26(20-33-22(3)21(2)32-18-17-31)28(19-24)23(4)34-30(15-16-30)29-12-8-10-25-9-6-7-11-27(25)29;1-5-3-2-4-5/h6-14,19,32-34H,2-5,15-16,18,20H2,1H3;2-4H2,1H3.
What are the key properties of 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine?
2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine has a molecular weight of 519.74 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine is sourced from PubChem (CID 171821596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).