[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate

C23H39N3O3 — CID 54760001

IUPAC[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
SMILESCCC(c1cccc(OC(=O)NC(=O)CC(CN)CC(C)C)c1)C(C)CN(C)C
InChIInChI=1S/C23H39N3O3/c1-7-21(17(4)15-26(5)6)19-9-8-10-20(13-19)29-23(28)25-22(27)12-18(14-24)11-16(2)3/h8-10,13,16-18,21H,7,11-12,14-15,24H2,1-6H3,(H,25,27,28)
InChIKeyICSQCHXJAQTFIF-UHFFFAOYSA-N
MW405.58 g/mol
LogP4.00
Rot. Bonds11

About [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate (PubChem CID 54760001) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate.

Molecular Properties

Compound Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
PubChem CID54760001
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
SMILESCCC(c1cccc(OC(=O)NC(=O)CC(CN)CC(C)C)c1)C(C)CN(C)C
InChIInChI=1S/C23H39N3O3/c1-7-21(17(4)15-26(5)6)19-9-8-10-20(13-19)29-23(28)25-22(27)12-18(14-24)11-16(2)3/h8-10,13,16-18,21H,7,11-12,14-15,24H2,1-6H3,(H,25,27,28)
InChIKeyICSQCHXJAQTFIF-UHFFFAOYSA-N
XLogP4.00
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 67027049
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
CID 50899289
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 54760738
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate
CID 141187262
(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
CID 25175364
methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89253311
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate?
The IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate (CID 54760001) is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate.
What is the SMILES notation for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate?
The canonical SMILES for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate is CCC(c1cccc(OC(=O)NC(=O)CC(CN)CC(C)C)c1)C(C)CN(C)C.
What is the InChIKey of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate?
The InChIKey is ICSQCHXJAQTFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-7-21(17(4)15-26(5)6)19-9-8-10-20(13-19)29-23(28)25-22(27)12-18(14-24)11-16(2)3/h8-10,13,16-18,21H,7,11-12,14-15,24H2,1-6H3,(H,25,27,28).
What are the key properties of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate?
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate has a molecular weight of 405.58 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate is sourced from PubChem (CID 54760001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).