benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

C24H31N3O5 — CID 11080710

IUPACbenzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)N(CCCCCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O5/c25-22(26-23(29)31-18-20-12-6-4-7-13-20)27(16-10-2-1-3-11-17-28)24(30)32-19-21-14-8-5-9-15-21/h4-9,12-15,28H,1-3,10-11,16-19H2,(H2,25,26,29)
InChIKeySXRMPPMZCZBLGZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.22
Rot. Bonds11

About benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 11080710) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID11080710
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namebenzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)N(CCCCCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O5/c25-22(26-23(29)31-18-20-12-6-4-7-13-20)27(16-10-2-1-3-11-17-28)24(30)32-19-21-14-8-5-9-15-21/h4-9,12-15,28H,1-3,10-11,16-19H2,(H2,25,26,29)
InChIKeySXRMPPMZCZBLGZ-UHFFFAOYSA-N
XLogP4.22
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
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'}

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Related Compounds

benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
CID 57269509
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
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-amino-N-phenylcarbamate
CID 54267520
(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid
CID 70048513
benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 70028859

Frequently Asked Questions

What is the IUPAC name of benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 11080710) is benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is N/C(=N\C(=O)OCc1ccccc1)N(CCCCCCCO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is SXRMPPMZCZBLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c25-22(26-23(29)31-18-20-12-6-4-7-13-20)27(16-10-2-1-3-11-17-28)24(30)32-19-21-14-8-5-9-15-21/h4-9,12-15,28H,1-3,10-11,16-19H2,(H2,25,26,29).
What are the key properties of benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 11080710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).