benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C30H29N3O3 — CID 67459092

IUPACbenzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESNC1CC1c1ccc(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H29N3O3/c31-27-18-26(27)23-12-14-25(15-13-23)32-29(34)28(33-30(35)36-19-20-6-2-1-3-7-20)17-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,26-28H,17-19,31H2,(H,32,34)(H,33,35)
InChIKeyQGICAEAHSKDUIT-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.13
Rot. Bonds8

About benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 67459092) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID67459092
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Namebenzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESNC1CC1c1ccc(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H29N3O3/c31-27-18-26(27)23-12-14-25(15-13-23)32-29(34)28(33-30(35)36-19-20-6-2-1-3-7-20)17-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,26-28H,17-19,31H2,(H,32,34)(H,33,35)
InChIKeyQGICAEAHSKDUIT-UHFFFAOYSA-N
XLogP5.13
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163520271
benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 54577296
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate
CID 54577513
benzyl N-[2-[[2-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 95566021
tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate
CID 71250599
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126340018
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126008384
5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 11294736

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 67459092) is benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is NC1CC1c1ccc(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is QGICAEAHSKDUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c31-27-18-26(27)23-12-14-25(15-13-23)32-29(34)28(33-30(35)36-19-20-6-2-1-3-7-20)17-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,26-28H,17-19,31H2,(H,32,34)(H,33,35).
What are the key properties of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67459092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).