4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide

C18H29N3O — CID 59549618

IUPAC4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NCC1CCC(N)CC1
InChIInChI=1S/C18H29N3O/c1-12(2)21-18(22)15-6-9-17(13(3)10-15)20-11-14-4-7-16(19)8-5-14/h6,9-10,12,14,16,20H,4-5,7-8,11,19H2,1-3H3,(H,21,22)
InChIKeyXZXJTHCKLORDPY-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.06
Rot. Bonds5

About 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide

4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide (PubChem CID 59549618) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide
PubChem CID59549618
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NCC1CCC(N)CC1
InChIInChI=1S/C18H29N3O/c1-12(2)21-18(22)15-6-9-17(13(3)10-15)20-11-14-4-7-16(19)8-5-14/h6,9-10,12,14,16,20H,4-5,7-8,11,19H2,1-3H3,(H,21,22)
InChIKeyXZXJTHCKLORDPY-UHFFFAOYSA-N
XLogP3.06
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide (CID 59549618) is 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide is Cc1cc(C(=O)NC(C)C)ccc1NCC1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is XZXJTHCKLORDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-12(2)21-18(22)15-6-9-17(13(3)10-15)20-11-14-4-7-16(19)8-5-14/h6,9-10,12,14,16,20H,4-5,7-8,11,19H2,1-3H3,(H,21,22).
What are the key properties of 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide?
4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 303.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59549618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).