[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate

C22H38N4O4 — CID 139956557

IUPAC[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCN(C)COC(=O)Nc1cccc(NC(=O)OCN(C)CCCCC)c1
InChIInChI=1S/C22H38N4O4/c1-5-7-9-14-25(3)17-29-21(27)23-19-12-11-13-20(16-19)24-22(28)30-18-26(4)15-10-8-6-2/h11-13,16H,5-10,14-15,17-18H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyBLSWTMJQIXHDKY-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.94
Rot. Bonds14

About [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate

[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate (PubChem CID 139956557) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate
PubChem CID139956557
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCN(C)COC(=O)Nc1cccc(NC(=O)OCN(C)CCCCC)c1
InChIInChI=1S/C22H38N4O4/c1-5-7-9-14-25(3)17-29-21(27)23-19-12-11-13-20(16-19)24-22(28)30-18-26(4)15-10-8-6-2/h11-13,16H,5-10,14-15,17-18H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyBLSWTMJQIXHDKY-UHFFFAOYSA-N
XLogP4.94
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952624
[methyl(tetradecyl)amino]methyl N-[4-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139953453
[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139953248
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952832
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952492
2-[decyl(methyl)amino]ethyl N-[4-[2-[decyl(methyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952468
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955149
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
N-(3-acetamidophenyl)-2-[butyl(methyl)amino]acetamide
CID 27068519

Frequently Asked Questions

What is the IUPAC name of [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate (CID 139956557) is [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate is CCCCCN(C)COC(=O)Nc1cccc(NC(=O)OCN(C)CCCCC)c1.
What is the InChIKey of [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate?
The InChIKey is BLSWTMJQIXHDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-5-7-9-14-25(3)17-29-21(27)23-19-12-11-13-20(16-19)24-22(28)30-18-26(4)15-10-8-6-2/h11-13,16H,5-10,14-15,17-18H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate?
[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 4.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139956557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).