[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate

C18H25N3O2 — CID 144590732

IUPAC[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate
SMILESC=C1CCC(OC(=O)NC(C)C)C(N)=C1NCc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-12(2)21-18(22)23-15-10-9-13(3)17(16(15)19)20-11-14-7-5-4-6-8-14/h4-8,12,15,20H,3,9-11,19H2,1-2H3,(H,21,22)
InChIKeyMFVBTTLXOVYIPF-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.80
Rot. Bonds5

About [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate

[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate (PubChem CID 144590732) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate
PubChem CID144590732
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate
SMILESC=C1CCC(OC(=O)NC(C)C)C(N)=C1NCc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-12(2)21-18(22)23-15-10-9-13(3)17(16(15)19)20-11-14-7-5-4-6-8-14/h4-8,12,15,20H,3,9-11,19H2,1-2H3,(H,21,22)
InChIKeyMFVBTTLXOVYIPF-UHFFFAOYSA-N
XLogP2.80
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-ol
CID 144590741
[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate
CID 144590707
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
2-(benzylamino)-N-propan-2-ylbenzamide
CID 110486900
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide
CID 144590779
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
2-N-benzyl-3-methoxycyclohexene-1,2-diamine
CID 144590770
methyl 2-(benzylamino)cyclohexene-1-carboxylate
CID 10890178
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
The IUPAC name of [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate (CID 144590732) is [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate is C=C1CCC(OC(=O)NC(C)C)C(N)=C1NCc1ccccc1.
What is the InChIKey of [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
The InChIKey is MFVBTTLXOVYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12(2)21-18(22)23-15-10-9-13(3)17(16(15)19)20-11-14-7-5-4-6-8-14/h4-8,12,15,20H,3,9-11,19H2,1-2H3,(H,21,22).
What are the key properties of [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate?
[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate has a molecular weight of 315.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 144590732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).