N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide

C18H20BrN5O2 — CID 10454685

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrN5O2/c1-11(13-3-2-4-14(19)9-13)23-16(25)10-22-18(26)24-15-7-5-12(6-8-15)17(20)21/h2-9,11H,10H2,1H3,(H3,20,21)(H,23,25)(H2,22,24,26)/t11-/m0/s1
InChIKeyYSFQAQOMUCVTNV-NSHDSACASA-N
MW418.30 g/mol
LogP2.73
Rot. Bonds6

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide (PubChem CID 10454685) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide
PubChem CID10454685
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrN5O2/c1-11(13-3-2-4-14(19)9-13)23-16(25)10-22-18(26)24-15-7-5-12(6-8-15)17(20)21/h2-9,11H,10H2,1H3,(H3,20,21)(H,23,25)(H2,22,24,26)/t11-/m0/s1
InChIKeyYSFQAQOMUCVTNV-NSHDSACASA-N
XLogP2.73
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

1-(4-Aminobenzyl)-3-{2-[(2r)-2-(2-Bromophenyl)pyrrolidin-1-Yl]-2-Oxoethyl}urea
CID 67255983
2-(benzylamino)-N-(2-bromo-4-methylphenyl)acetamide
CID 856355
(R)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-bromophenyl)-urea
CID 10004579
1-(4-Bromo-phenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10073082
1-(3-Bromo-phenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10389657
Piperidine-4-carboxylic acid [4-(1-{2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetylamino}-ethyl)-phenyl]-amide
CID 10389769
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-((S)-1-phenyl-ethyl)-acetamide
CID 11416498
N-Benzhydryl-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 22713564
(S)-4-[(S)-1-(3-Bromo-phenyl)-ethylcarbamoyl]-4-[3-(4-carbamimidoyl-phenyl)-ureido]-butyric acid
CID 44282567
N-[(S)-1-(3-Bromo-phenyl)-ethyl]-2-[3-(4-carbamimidoyl-3-fluoro-phenyl)-ureido]-acetamide
CID 44282630
N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 44347916
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-[1-(4-morpholin-4-yl-phenyl)-ethyl]-acetamide
CID 44347973

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide (CID 10454685) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide is [H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
The InChIKey is YSFQAQOMUCVTNV-NSHDSACASA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-11(13-3-2-4-14(19)9-13)23-16(25)10-22-18(26)24-15-7-5-12(6-8-15)17(20)21/h2-9,11H,10H2,1H3,(H3,20,21)(H,23,25)(H2,22,24,26)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide has a molecular weight of 418.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide is sourced from PubChem (CID 10454685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).