benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C26H29N5O3 — CID 46053420

IUPACbenzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccccc1NC(=O)Nc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C26H29N5O3/c1-20-8-5-6-11-23(20)29-25(32)28-22-12-13-24(27-18-22)30-14-7-15-31(17-16-30)26(33)34-19-21-9-3-2-4-10-21/h2-6,8-13,18H,7,14-17,19H2,1H3,(H2,28,29,32)
InChIKeyYGLAHIBSHVMFIB-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.88
Rot. Bonds5

About benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 46053420) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID46053420
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Namebenzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccccc1NC(=O)Nc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C26H29N5O3/c1-20-8-5-6-11-23(20)29-25(32)28-22-12-13-24(27-18-22)30-14-7-15-31(17-16-30)26(33)34-19-21-9-3-2-4-10-21/h2-6,8-13,18H,7,14-17,19H2,1H3,(H2,28,29,32)
InChIKeyYGLAHIBSHVMFIB-UHFFFAOYSA-N
XLogP4.88
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
CID 46053486
tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 83285222
2-(4-phenylmethoxyphenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 134035859
N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46053392
N-[6-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 46053238
ethyl 4-[5-(3-methylbutanoylamino)-2-pyridinyl]piperazine-1-carboxylate
CID 113014216
ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 59185671
N-[6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 42857103
1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83290375

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 46053420) is benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is Cc1ccccc1NC(=O)Nc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)nc1.
What is the InChIKey of benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is YGLAHIBSHVMFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-20-8-5-6-11-23(20)29-25(32)28-22-12-13-24(27-18-22)30-14-7-15-31(17-16-30)26(33)34-19-21-9-3-2-4-10-21/h2-6,8-13,18H,7,14-17,19H2,1H3,(H2,28,29,32).
What are the key properties of benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 46053420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).