2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide

C18H22N6O3 — CID 59864122

IUPAC2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2cccc(OC)c2)nc1
InChIInChI=1S/C18H22N6O3/c1-11(12-4-3-5-14(8-12)27-2)23-16(25)10-22-18(26)24-15-7-6-13(9-21-15)17(19)20/h3-9,11H,10H2,1-2H3,(H3,19,20)(H,23,25)(H2,21,22,24,26)/t11-/m0/s1
InChIKeyVXPYISDUHVPYRJ-NSHDSACASA-N
MW370.41 g/mol
LogP1.37
Rot. Bonds7

About 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide

2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 59864122) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID59864122
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2cccc(OC)c2)nc1
InChIInChI=1S/C18H22N6O3/c1-11(12-4-3-5-14(8-12)27-2)23-16(25)10-22-18(26)24-15-7-6-13(9-21-15)17(19)20/h3-9,11H,10H2,1-2H3,(H3,19,20)(H,23,25)(H2,21,22,24,26)/t11-/m0/s1
InChIKeyVXPYISDUHVPYRJ-NSHDSACASA-N
XLogP1.37
TPSA142.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] N-(3-carbamimidoylphenyl)carbamate
CID 73173522
2-(5-amino-2-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 120620251
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
2-(cyclopropylmethylamino)-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119706579
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 81372926
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(propylamino)acetamide
CID 81373150
[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 95181203
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 50929606
2-(cyclopropylamino)-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
CID 81373008
2-(2-aminophenyl)-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 61102582
2-(1-aminocyclopentyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
CID 81373583
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 60927518

Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide (CID 59864122) is 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide is [H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2cccc(OC)c2)nc1.
What is the InChIKey of 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is VXPYISDUHVPYRJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N6O3/c1-11(12-4-3-5-14(8-12)27-2)23-16(25)10-22-18(26)24-15-7-6-13(9-21-15)17(19)20/h3-9,11H,10H2,1-2H3,(H3,19,20)(H,23,25)(H2,21,22,24,26)/t11-/m0/s1.
What are the key properties of 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 370.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carbamimidoyl-2-pyridinyl)carbamoylamino]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 59864122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).