benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate

C30H32N4O4 — CID 10720544

IUPACbenzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCCCCCCNC(=O)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C30H32N4O4/c35-27(20-33-30(37)38-21-22-12-4-3-5-13-22)31-18-10-1-2-11-19-32-29(36)28-23-14-6-8-16-25(23)34-26-17-9-7-15-24(26)28/h3-9,12-17H,1-2,10-11,18-21H2,(H,31,35)(H,32,36)(H,33,37)
InChIKeyRRCLGCVOVVEQQO-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.72
Rot. Bonds12

About benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate

benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate (PubChem CID 10720544) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate
PubChem CID10720544
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Namebenzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCCCCCCNC(=O)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C30H32N4O4/c35-27(20-33-30(37)38-21-22-12-4-3-5-13-22)31-18-10-1-2-11-19-32-29(36)28-23-14-6-8-16-25(23)34-26-17-9-7-15-24(26)28/h3-9,12-17H,1-2,10-11,18-21H2,(H,31,35)(H,32,36)(H,33,37)
InChIKeyRRCLGCVOVVEQQO-UHFFFAOYSA-N
XLogP4.72
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 2065366
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
N-(5,5-dimethylhexyl)acridine-9-carboxamide
CID 88589115
benzyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
CID 101435256
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethoxycarbamic acid
CID 135285198
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate (CID 10720544) is benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NCCCCCCNC(=O)c1c2ccccc2nc2ccccc12.
What is the InChIKey of benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate?
The InChIKey is RRCLGCVOVVEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c35-27(20-33-30(37)38-21-22-12-4-3-5-13-22)31-18-10-1-2-11-19-32-29(36)28-23-14-6-8-16-25(23)34-26-17-9-7-15-24(26)28/h3-9,12-17H,1-2,10-11,18-21H2,(H,31,35)(H,32,36)(H,33,37).
What are the key properties of benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate?
benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[6-(acridine-9-carbonylamino)hexylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 10720544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).