benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate

C22H23N3O5 — CID 91073676

IUPACbenzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
SMILESC#CCOCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O5/c1-2-14-28-15-13-25(22(27)30-17-19-11-7-4-8-12-19)20(23)24-21(26)29-16-18-9-5-3-6-10-18/h1,3-12H,13-17H2,(H2,23,24,26)
InChIKeyNMUOKJVNOIQCBE-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.93
Rot. Bonds8

About benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate

benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate (PubChem CID 91073676) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
PubChem CID91073676
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebenzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
SMILESC#CCOCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O5/c1-2-14-28-15-13-25(22(27)30-17-19-11-7-4-8-12-19)20(23)24-21(26)29-16-18-9-5-3-6-10-18/h1,3-12H,13-17H2,(H2,23,24,26)
InChIKeyNMUOKJVNOIQCBE-UHFFFAOYSA-N
XLogP2.93
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
CID 57269509
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 86738840
benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
CID 91299315
benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 91328307
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
benzyl N-methyl-N-prop-2-ynoxycarbamate
CID 90159328
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944

Frequently Asked Questions

What is the IUPAC name of benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate?
The IUPAC name of benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate (CID 91073676) is benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate.
What is the SMILES notation for benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate?
The canonical SMILES for benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate is C#CCOCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate?
The InChIKey is NMUOKJVNOIQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-14-28-15-13-25(22(27)30-17-19-11-7-4-8-12-19)20(23)24-21(26)29-16-18-9-5-3-6-10-18/h1,3-12H,13-17H2,(H2,23,24,26).
What are the key properties of benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate?
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate has a molecular weight of 409.44 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate is sourced from PubChem (CID 91073676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).