2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate

C30H54N4O4 — CID 139952832

IUPAC2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCN(CC)CCOC(=O)Nc1cccc(NC(=O)OCCN(CC)CCCCCCC)c1
InChIInChI=1S/C30H54N4O4/c1-5-9-11-13-15-20-33(7-3)22-24-37-29(35)31-27-18-17-19-28(26-27)32-30(36)38-25-23-34(8-4)21-16-14-12-10-6-2/h17-19,26H,5-16,20-25H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyUMVLUDNSPXLLER-UHFFFAOYSA-N
MW534.79 g/mol
LogP7.37
Rot. Bonds22

About 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate

2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate (PubChem CID 139952832) has the molecular formula C30H54N4O4 and a molecular weight of 534.79 g/mol. Its IUPAC name is 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
PubChem CID139952832
Molecular FormulaC30H54N4O4
Molecular Weight534.79 g/mol
Exact Mass534.41
IUPAC Name2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCN(CC)CCOC(=O)Nc1cccc(NC(=O)OCCN(CC)CCCCCCC)c1
InChIInChI=1S/C30H54N4O4/c1-5-9-11-13-15-20-33(7-3)22-24-37-29(35)31-27-18-17-19-28(26-27)32-30(36)38-25-23-34(8-4)21-16-14-12-10-6-2/h17-19,26H,5-16,20-25H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyUMVLUDNSPXLLER-UHFFFAOYSA-N
XLogP7.37
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952624
[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139956557
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
2-(diethylamino)ethyl N-(4-hexoxyphenyl)carbamate;hydrochloride
CID 24836482
2-[decyl(methyl)amino]ethyl N-[4-[2-[decyl(methyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952468
2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952492
dodecyl N-phenylcarbamate
CID 521818
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate?
The IUPAC name of 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate (CID 139952832) is 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate is CCCCCCCN(CC)CCOC(=O)Nc1cccc(NC(=O)OCCN(CC)CCCCCCC)c1.
What is the InChIKey of 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate?
The InChIKey is UMVLUDNSPXLLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N4O4/c1-5-9-11-13-15-20-33(7-3)22-24-37-29(35)31-27-18-17-19-28(26-27)32-30(36)38-25-23-34(8-4)21-16-14-12-10-6-2/h17-19,26H,5-16,20-25H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate?
2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate has a molecular weight of 534.79 g/mol, XLogP of 7.37, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139952832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).