benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate

C19H22N4O4 — CID 150075946

IUPACbenzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)N(CCN)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N4O4/c20-11-12-23(19(25)27-14-16-9-5-2-6-10-16)17(21)22-18(24)26-13-15-7-3-1-4-8-15/h1-10H,11-14,20H2,(H2,21,22,24)
InChIKeyDQGKPOFCAKTLDA-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.45
Rot. Bonds6

About benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate

benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate (PubChem CID 150075946) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
PubChem CID150075946
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namebenzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)N(CCN)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N4O4/c20-11-12-23(19(25)27-14-16-9-5-2-6-10-16)17(21)22-18(24)26-13-15-7-3-1-4-8-15/h1-10H,11-14,20H2,(H2,21,22,24)
InChIKeyDQGKPOFCAKTLDA-UHFFFAOYSA-N
XLogP2.45
TPSA117.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoic acid
CID 139211107
[(2S)-2-amino-2-[(1R)-1-phenylethoxy]acetyl] 7-[phenylmethoxycarbonyl-(N-phenylmethoxycarbonylcarbamimidoyl)amino]heptanoate
CID 173288622
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 173007580
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
benzyl N-carbamothioylcarbamate
CID 23366039
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The IUPAC name of benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate (CID 150075946) is benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate.
What is the SMILES notation for benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The canonical SMILES for benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate is [H]/N=C(\NC(=O)OCc1ccccc1)N(CCN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The InChIKey is DQGKPOFCAKTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c20-11-12-23(19(25)27-14-16-9-5-2-6-10-16)17(21)22-18(24)26-13-15-7-3-1-4-8-15/h1-10H,11-14,20H2,(H2,21,22,24).
What are the key properties of benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate has a molecular weight of 370.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate is sourced from PubChem (CID 150075946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).